5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

C64H60BBrN12O7 — CID 157133392

IUPAC5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
SMILESC=CC(=O)Nc1cccc(-c2cnc3c(c2)c(C)nn3Cc2ccc(OC)cc2)c1.C=CC(=O)Nc1cccc(-c2cnc3n[nH]c(C)c3c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1
InChIInChI=1S/C24H22N4O2.C16H14N4O.C15H14BrN3O.C9H10BNO3/c1-4-23(29)26-20-7-5-6-18(12-20)19-13-22-16(2)27-28(24(22)25-14-19)15-17-8-10-21(30-3)11-9-17;1-3-15(21)18-13-6-4-5-11(7-13)12-8-14-10(2)19-20-16(14)17-9-12;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h4-14H,1,15H2,2-3H3,(H,26,29);3-9H,1H2,2H3,(H,18,21)(H,17,19,20);3-8H,9H2,1-2H3;2-6,13-14H,1H2,(H,11,12)
InChIKeyAJIJICXLSVNVKZ-UHFFFAOYSA-N
MW1199.98 g/mol
LogP10.70
Rot. Bonds15

About 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 157133392) has the molecular formula C64H60BBrN12O7 and a molecular weight of 1199.98 g/mol. Its IUPAC name is 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

Compound Name5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
PubChem CID157133392
Molecular FormulaC64H60BBrN12O7
Molecular Weight1199.98 g/mol
Exact Mass1198.40
IUPAC Name5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
SMILESC=CC(=O)Nc1cccc(-c2cnc3c(c2)c(C)nn3Cc2ccc(OC)cc2)c1.C=CC(=O)Nc1cccc(-c2cnc3n[nH]c(C)c3c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1
InChIInChI=1S/C24H22N4O2.C16H14N4O.C15H14BrN3O.C9H10BNO3/c1-4-23(29)26-20-7-5-6-18(12-20)19-13-22-16(2)27-28(24(22)25-14-19)15-17-8-10-21(30-3)11-9-17;1-3-15(21)18-13-6-4-5-11(7-13)12-8-14-10(2)19-20-16(14)17-9-12;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h4-14H,1,15H2,2-3H3,(H,26,29);3-9H,1H2,2H3,(H,18,21)(H,17,19,20);3-8H,9H2,1-2H3;2-6,13-14H,1H2,(H,11,12)
InChIKeyAJIJICXLSVNVKZ-UHFFFAOYSA-N
XLogP10.70
TPSA249.21 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001199.98
LogP ≤ 510.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid with MolForge

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Related Compounds

N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155722892
isocyanatobenzene;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;1-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]-3-phenylurea;1-phenyl-3-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-yl)urea;2,2,2-trifluoroacetic acid
CID 160138952
2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-(5-amino-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide;5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine;3-bromo-7H-pyrrolo[3,4-b]pyridin-5-amine
CID 160802014
1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea
CID 91597587
N-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine
CID 145388007
N-(2-methoxy-5-phenylphenyl)-3-(4-methyl-1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-pyrimidin-2-ylphenyl)-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 145388035
5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
CID 157306213
6-(3-Bromophenyl)-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-amine;6-(3-methoxyphenyl)-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-amine;6-(4-methoxyphenyl)-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-amine;3-pyridin-2-yl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-2-amine
CID 157309998
(3-acetamidophenyl)boronic acid;5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one
CID 157344606
5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[5,4-b]pyridin-5-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-3-amine;4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 157769185
3-bromo-4-methyl-5-pyridin-4-ylpyridine;N,N-dimethyl-1-[2-[5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]methanamine;1-[2-[1-[(4-methoxyphenyl)methyl]-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[2-[1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine
CID 158034853
5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;1-[(4-methoxyphenyl)methyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[5,4-b]pyridin-5-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-3-amine;4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 158288777

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?
The IUPAC name of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (CID 157133392) is 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.
What is the SMILES notation for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?
The canonical SMILES for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is C=CC(=O)Nc1cccc(-c2cnc3c(c2)c(C)nn3Cc2ccc(OC)cc2)c1.C=CC(=O)Nc1cccc(-c2cnc3n[nH]c(C)c3c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?
The InChIKey is AJIJICXLSVNVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2.C16H14N4O.C15H14BrN3O.C9H10BNO3/c1-4-23(29)26-20-7-5-6-18(12-20)19-13-22-16(2)27-28(24(22)25-14-19)15-17-8-10-21(30-3)11-9-17;1-3-15(21)18-13-6-4-5-11(7-13)12-8-14-10(2)19-20-16(14)17-9-12;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h4-14H,1,15H2,2-3H3,(H,26,29);3-9H,1H2,2H3,(H,18,21)(H,17,19,20);3-8H,9H2,1-2H3;2-6,13-14H,1H2,(H,11,12).
What are the key properties of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?
5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 1199.98 g/mol, XLogP of 10.70, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 157133392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).